logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC00001380

 MMsINC code: MMs01221861
Type: Neutral
Formula: C11H15NO4S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C11H15NO4S/c1-3-12(4-2)17(15,16)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=22.1246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -1.92226  SlogP: 1.4153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109149  Sterimol/B1: 2.44908  Sterimol/B2: 2.54776  Sterimol/B3: 5.21421
  Sterimol/B4: 6.06745  Sterimol/L: 13.6897 
 
 Surface and Volume Properties
  Accessible surface: 445.996  Positive charged surface: 257.279  Negative charged surface: 188.717  Volume: 230.375
  Hydrophobic surface: 256.496  Hydrophilic surface: 189.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01221862
ENAMINE-ZINC00001380